CID 54690991

4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one

Structural Information

Molecular Formula
C20H26O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3CCCCCCC3OC2=O)O
InChI
InChI=1S/C20H26O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15-17,21H,2-4,8-9,12-13H2,1H3
InChIKey
RQBORCQWUZLXJE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1882 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 168.6
[M+Na]+ 337.17742 171.8
[M-H]- 313.18092 171.2
[M+NH4]+ 332.22202 174.6
[M+K]+ 353.15136 171.3
[M+H-H2O]+ 297.18546 164.0
[M+HCOO]- 359.18640 174.4
[M+CH3COO]- 373.20205 171.9
[M+Na-2H]- 335.16287 166.6
[M]+ 314.18765 166.5
[M]- 314.18875 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.